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  • 09월 10일 16시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

대한화학회 제124회 학술발표회 및 총회 Data-Driven Discovery of New Zeolitic Imidazolate Frameworks

등록일
2019년 8월 28일 16시 14분 18초
접수번호
1714
발표코드
INOR.O-9 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
목 10시 : 20분
발표형식
구두발표
발표분야
Inorganic Chemistry - Oral Presentation of Young Inorganic Chemistry
저자 및
공동저자
Soochan Lee, Seungyun Han1, Seulchan Lee1, Yongchul Chung2,*, Wonyoung Choe*
Department of Chemistry, Ulsan National Institute of Science and Technology, Korea
1Pusan National University, Korea
2Division of Chemical and Biomolecular Engineering, Pusan National University, Korea
The discovery of new advanced materials is important for sustainable future. Traditionally, the materials discovery rely heavily on synthetic scientists through repeated trial-and-error experiments. Theorists commonly utilized the large-sized materials database to seek the optimal materials for desired properties. Such computational approach has been quite successful in revealing the performance limits of porous materials, but often extremely difficult to predict which materials could be synthesizable from the millions of candidates. We hypothesize that collective structural signatures, extracted from known porous solids, could be served as structural descriptors, which then could be efficient data filters for screening porous materials. In this presentation, we show not-yet-synthesized ZIF topologies, filtered and modelled from both real and hypothetical zeolite databases. To filer the entries in these databases, we have identified three structural descriptors. Together with these new candidate topologies for ZIFs, we also suggest possible synthetic strategies to realize these future ZIFs.